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5-Bromo-2-adamantanone

CAT: 0926-FB66468-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-FB66468-01Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20098-20-8
MDL Number
MFCD01321097
Smiles
C1C2CC3CC (C2) (CC1C3=O) Br
Molecular Formula
C10H13BrO
Molecular Weight
229.11 g/mol
Controlled
No

Chemical Information

5-Bromo-2-adamantanone
CAS Number20098-20-8
PubChem CID590905
IUPAC Name5-bromoadamantan-2-one
Molecular FormulaC10H13BrO
Molecular Weight229.11
XLogP2
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity230
SMILES
C1C2CC3CC(C2)(CC1C3=O)Br
InChI
InChI=1S/C10H13BrO/c11-10-3-6-1-7(4-10)9(12)8(2-6)5-10/h6-8H,1-5H2
InChIKey
TXEWIOREYPSNRR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Bromo-2-adamantanone
CAS: 20098-20-8
CID: 590905
Formula: C10H13BrO
MW: 229.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight229.11
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass228.01498
Monoisotopic Mass228.01498
Topological Polar Surface Area17.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity230
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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